Gaussian 09 GINC-KIMIK2064 CBGUSER 000257065 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.1928999999998 0 1 AuxInfo=1/0/N:12,22,23,8,20,21,17,15,16,13,14,9,10,11,18,19,7,5,6,3,4,1,2/E:(2,3)(5,6)(8,9)(10,11)(12,13)(15,16)(18,19)(20,21)(22,23)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,20.1,21.1/rA:49OOO1O1NNCCCCC3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s7;s7;s8;s11;s11;s13;s14;s15s16;s1s3s5;s2s4s6;s1;s2;s20;s21;s8;s8;s9;s9;s10;s10;s12;s12;s12;s5;s6;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23398.inp" -scrdir="/scratch/" chk=000257065.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 20 20 20 21 21 21 22 22 22 23 23 23 18 20 19 21 18 19 9 18 33 10 19 34 8 9 10 11 12 24 25 26 27 28 29 13 14 30 31 32 15 35 16 36 17 37 17 38 39 22 40 41 23 42 43 44 45 46 47 48 49 1.3815 1.4672 1.3823 1.473 1.2183 1.2198 1.479 1.39 1.018 1.4752 1.3842 1.0299 1.5553 1.5565 1.5631 1.5271 1.5244 1.1109 1.1072 1.1174 1.1178 1.1196 1.1145 1.404 1.4049 1.099 1.0971 1.0948 1.397 1.0954 1.3976 1.0896 1.3977 1.0897 1.3972 1.0886 1.0875 1.5128 1.1059 1.1046 1.5132 1.1036 1.1034 1.1023 1.097 1.0966 1.0992 1.0992 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 18 19 9 9 18 10 10 19 8 8 8 9 9 10 7 7 7 12 12 24 5 5 5 7 7 26 6 6 6 7 7 28 7 7 13 8 8 8 30 30 31 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 1 3 2 2 4 1 1 1 22 22 40 2 2 2 23 23 42 20 20 20 44 44 45 21 21 21 47 47 48 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 21 18 33 33 19 34 34 9 10 11 10 11 11 12 24 25 24 25 25 7 26 27 26 27 27 7 28 29 28 29 29 13 14 14 30 31 32 31 32 32 15 35 35 16 36 36 17 37 37 17 38 38 16 39 39 3 5 5 4 6 6 22 40 41 40 41 41 23 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 116.5339 115.0938 119.5428 117.6022 119.6287 119.9597 118.3645 120.8251 111.3346 106.2293 108.2944 109.4988 109.6189 111.8347 114.4758 108.4546 109.7462 108.7685 109.4504 105.5564 114.5017 106.9523 109.3501 109.8386 109.5884 106.2648 114.3883 109.1273 107.6504 109.4765 109.6089 106.2651 120.3985 121.1104 118.4336 111.4821 110.8162 112.5237 106.9184 107.5047 107.3233 120.7759 120.5943 118.6089 120.7784 120.6027 118.6182 120.3347 119.5175 120.1469 120.2918 119.7238 119.9845 119.3807 120.2983 120.3208 124.1732 108.636 127.123 123.3501 109.0218 127.5672 110.0708 100.1027 108.4155 113.5318 112.7795 111.1117 103.3089 107.5621 107.7988 113.7719 113.773 110.0589 111.081 111.8637 111.4818 107.1802 107.2331 107.7659 111.3263 111.3155 111.2864 106.4461 108.1411 108.1229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 20 20 18 18 18 21 21 19 19 19 18 18 18 33 33 33 9 9 33 33 19 19 19 34 34 34 10 10 34 34 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 9 9 10 10 7 7 7 24 24 24 25 25 25 7 7 14 14 7 7 13 13 11 11 35 35 11 11 36 36 13 13 37 37 14 14 38 38 1 1 1 40 40 40 41 41 41 2 2 2 42 42 42 43 43 43 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 20 20 20 19 19 21 21 21 9 9 9 9 9 9 18 18 18 18 10 10 10 10 10 10 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 3 5 22 40 41 4 6 23 42 43 7 26 27 7 26 27 1 3 1 3 7 28 29 7 28 29 2 4 2 4 12 24 25 12 24 25 12 24 25 5 26 27 5 26 27 5 26 27 6 28 29 6 28 29 6 28 29 13 14 13 14 13 14 30 31 32 30 31 32 30 31 32 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 39 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 1.255 -175.9338 -75.4176 164.7894 48.3704 -1.4749 175.879 -178.7975 60.5827 -58.0666 96.1009 -141.973 -27.304 -63.5453 58.3807 173.0498 -170.0938 12.8233 -10.8623 172.0548 -105.734 17.2712 132.1971 63.7954 -173.1994 -58.2735 172.3386 -10.4502 3.0707 -179.718 56.6078 178.2485 -66.9056 175.7453 -62.6141 52.2319 -63.975 57.6656 172.5116 58.8345 -61.502 -177.8886 -58.3334 -178.67 64.9434 178.6354 58.2989 -58.0877 -177.7821 59.4016 -56.7894 -57.4483 179.7354 63.5444 64.26 -58.5563 -174.7473 -83.9237 93.2769 154.432 -28.3674 32.7928 -150.0066 58.7192 177.679 -62.1537 -62.7493 56.2105 176.3778 -177.6089 -58.649 61.5183 178.0603 -3.623 0.7858 179.1025 -178.0512 1.636 -0.7969 178.8903 -0.3771 179.2789 -178.7266 0.9294 0.399 -179.5993 -179.2943 0.7074 -0.0391 179.8558 -179.6929 0.202 0.0281 -179.8668 -179.9736 0.1315 67.9015 -51.8196 -172.5658 179.1739 59.4528 -61.2934 -53.3113 -173.0325 66.2214 59.2145 -59.3781 179.9335 175.5104 56.9178 -63.7706 -57.3647 -175.9573 63.3543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 259 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91512 LenC2= 15823 LenP2D= 48843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.06D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00235 0.00414 0.00456 0.00530 0.00592 0.00604 0.00719 0.00797 0.00838 0.01022 0.01172 0.01388 0.01610 0.01881 0.01921 0.01983 0.02045 0.02072 0.02093 0.02109 0.02121 0.02123 0.02124 0.02126 0.02392 0.03235 0.04316 0.04763 0.04887 0.05061 0.05220 0.05323 0.05403 0.05421 0.05560 0.05599 0.05629 0.05659 0.05701 0.05808 0.05818 0.05861 0.06594 0.06757 0.07267 0.07864 0.08869 0.09866 0.09936 0.11078 0.11623 0.12577 0.13009 0.13438 0.13500 0.13793 0.15213 0.15664 0.15908 0.15953 0.15994 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16009 0.16030 0.16073 0.16145 0.16893 0.18316 0.21734 0.21913 0.22004 0.22067 0.22277 0.22626 0.23193 0.24052 0.24646 0.24733 0.24905 0.25035 0.25410 0.25820 0.26161 0.26349 0.27745 0.29480 0.30454 0.30842 0.31077 0.31444 0.31629 0.31895 0.32198 0.32444 0.32510 0.32924 0.33031 0.33185 0.33281 0.33305 0.33415 0.33718 0.33760 0.33773 0.33833 0.33977 0.34012 0.34056 0.34158 0.34241 0.34368 0.34837 0.34932 0.35026 0.35098 0.35353 0.35677 0.38279 0.38848 0.41809 0.42424 0.43449 0.44556 0.44975 0.45725 0.45873 0.46292 0.46796 0.47450 0.48529 0.49035 0.51662 0.80551 0.95477 RFO step: Lambda=-9.99885573D-08. 1 2 0.00150452 0.00000086 0.00000036 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.64856 2.82142 2.66384 2.80986 2.39147 2.38761 2.78122 2.59548 1.92857 2.76384 2.59466 1.94504 2.96835 2.95605 2.96259 2.92529 2.91651 2.09313 2.09794 2.08480 2.08646 2.08378 2.09324 2.68693 2.68564 2.08666 2.08845 2.09132 2.66594 2.06771 2.67176 2.06801 2.67114 2.07055 2.66712 2.07150 2.07072 2.89307 2.08212 2.08611 2.88428 2.08900 2.08939 2.08457 2.08589 2.09001 2.08557 2.08541 2.08926 2.01941 2.00591 2.13420 2.09823 2.04688 2.12179 2.05910 2.09145 1.92895 1.84807 1.91068 1.90215 1.92222 1.95067 2.02339 1.87927 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0.00038 0.00032 0.00012 0.00053 0.00046 0.00003 -0.00004 0.00028 0.00026 0.00017 0.00032 0.00031 0.00022 0.00044 0.00043 0.00034 -0.00011 -0.00060 -0.00038 -0.00029 -0.00079 -0.00057 -0.00015 -0.00065 -0.00043 0.00013 0.00025 0.00038 0.00030 0.00043 0.00056 0.00001 0.00014 0.00027 0.00025 0.00039 0.00022 0.00036 0.00044 0.00058 -0.00004 -0.00007 -0.00003 -0.00005 -0.00008 -0.00004 0.00009 0.00006 0.00010 0.00012 0.00032 -0.00001 0.00019 -0.00015 -0.00014 -0.00002 0.00000 0.00003 0.00001 -0.00017 -0.00019 0.00001 0.00003 0.00000 0.00002 -0.00003 0.00003 -0.00001 0.00005 0.00001 -0.00005 -0.00001 -0.00007 0.00026 0.00022 0.00025 0.00030 0.00026 0.00029 0.00027 0.00023 0.00026 -0.00002 0.00000 0.00000 0.00002 0.00004 0.00003 -0.00003 -0.00001 -0.00001 0.00006 0.00005 -0.00002 0.00000 0.00009 0.00003 -0.00013 -0.00005 -0.00003 0.00000 0.00008 -0.00002 0.00011 0.00002 0.00002 -0.00007 0.00005 -0.00002 0.00003 0.00001 -0.00002 -0.00003 0.00004 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00001 0.00005 0.00002 0.00004 0.00001 0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00012 0.00017 -0.00019 0.00004 0.00027 -0.00003 0.00022 -0.00030 0.00013 0.00010 0.00002 -0.00011 -0.00016 0.00003 0.00009 -0.00002 0.00004 -0.00003 0.00000 -0.00010 -0.00001 0.00032 -0.00015 0.00017 -0.00013 -0.00022 0.00001 -0.00012 0.00014 0.00002 0.00011 -0.00018 0.00018 -0.00019 0.00002 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00008 -0.00006 0.00000 -0.00005 0.00005 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00007 -0.00011 0.00005 0.00000 -0.00004 0.00004 0.00007 -0.00001 -0.00006 -0.00007 0.00004 0.00006 0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00004 -0.00002 -0.00001 0.00007 0.00000 -0.00001 -0.00003 -0.00028 -0.00044 -0.00002 -0.00001 -0.00009 -0.00041 -0.00056 0.00082 0.00082 0.00084 0.00026 0.00071 0.00054 0.00178 0.00222 0.00205 0.00008 -0.00007 -0.00138 -0.00154 -0.00060 -0.00066 -0.00086 0.00023 0.00017 -0.00003 0.00086 0.00070 0.00006 -0.00009 0.00021 0.00022 0.00012 0.00021 0.00021 0.00011 0.00031 0.00032 0.00022 -0.00037 -0.00091 -0.00066 -0.00050 -0.00104 -0.00079 -0.00037 -0.00091 -0.00066 0.00061 0.00074 0.00089 0.00077 0.00090 0.00104 0.00051 0.00064 0.00079 -0.00057 -0.00048 -0.00065 -0.00055 -0.00042 -0.00033 0.00015 0.00012 0.00015 0.00014 0.00011 0.00014 0.00027 0.00024 0.00027 0.00009 0.00026 0.00001 0.00018 -0.00011 -0.00013 -0.00001 -0.00003 0.00001 0.00000 -0.00016 -0.00017 0.00000 0.00003 0.00002 0.00004 -0.00003 0.00004 -0.00001 0.00006 0.00002 -0.00005 -0.00001 -0.00008 0.00027 0.00022 0.00026 0.00035 0.00030 0.00033 0.00029 0.00025 0.00028 0.00001 0.00003 0.00003 0.00004 0.00006 0.00006 -0.00002 0.00000 0.00000 2.64862 2.82147 2.66382 2.80986 2.39157 2.38764 2.78109 2.59543 1.92855 2.76384 2.59475 1.94502 2.96846 2.95607 2.96261 2.92522 2.91655 2.09311 2.09797 2.08482 2.08643 2.08375 2.09328 2.68698 2.68564 2.08666 2.08846 2.09131 2.66598 2.06772 2.67181 2.06803 2.67118 2.07056 2.66714 2.07151 2.07073 2.89311 2.08211 2.08610 2.88429 2.08900 2.08940 2.08457 2.08590 2.09003 2.08557 2.08542 2.08928 2.01953 2.00607 2.13402 2.09827 2.04714 2.12176 2.05932 2.09114 1.92909 1.84817 1.91070 1.90203 1.92207 1.95070 2.02347 1.87925 1.89138 1.89730 1.91217 1.85266 2.00660 1.87128 1.87836 1.91988 1.90512 1.87813 2.01265 1.87464 1.90783 1.91970 1.87801 1.86593 2.09386 2.14047 2.04760 1.94080 1.92455 1.96189 1.88345 1.88066 1.86921 2.11916 2.10095 2.06238 2.12020 2.10892 2.05404 2.10269 2.08271 2.09769 2.10032 2.08629 2.09658 2.07635 2.10342 2.10338 2.16899 1.92029 2.19387 2.15912 1.91388 2.21016 1.93852 1.80438 1.89339 1.95642 1.94294 1.92271 1.85903 1.89770 1.89987 1.96046 1.96056 1.88468 1.93365 1.93719 1.91421 1.90381 1.88562 1.88804 1.93486 1.93366 1.91819 1.89044 1.89289 1.89270 -0.06157 3.08863 -1.47955 2.70231 0.66125 0.01072 -3.13711 3.13000 1.01363 -1.03549 1.74232 -2.40047 -0.38436 -1.49490 0.64550 2.66160 3.04453 -0.08830 -0.00410 -3.13692 -2.00139 0.14540 2.16387 1.29910 -2.83729 -0.81882 -3.10318 0.03195 -0.12332 3.01180 1.03095 -3.12369 -1.12671 3.08841 -1.06623 0.93075 -1.08920 1.03935 3.03632 1.06274 -1.05135 -3.10832 -0.96142 -3.07551 1.15071 -3.10703 1.06206 -0.99491 -3.13972 1.02079 -1.00575 -1.06429 3.09622 1.06968 1.06408 -1.05859 -3.08513 -1.28709 1.79912 2.87172 -0.32525 0.75491 -2.44207 0.97744 3.06598 -1.13285 -1.14150 0.94704 3.03140 3.12424 -1.07041 1.01395 3.08135 -0.10095 -0.00775 3.09313 -3.08166 0.06585 0.00593 -3.12974 0.00152 3.12856 -3.10023 0.02681 0.00215 -3.13834 3.13800 -0.00249 0.00673 3.13878 -3.12018 0.01187 -0.00852 -3.14057 3.13196 -0.00009 1.14701 -0.97088 -3.05613 -3.12741 1.03788 -1.04737 -0.96488 -3.08277 1.11516 1.04960 -1.04984 -3.14122 3.12542 1.02598 -1.06540 -1.02893 -3.12836 1.06344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000014 0.007374 0.001505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.855168e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 20 20 20 21 21 21 22 22 22 23 23 23 18 20 19 21 18 19 9 18 33 10 19 34 8 9 10 11 12 24 25 26 27 28 29 13 14 30 31 32 15 35 16 36 17 37 17 38 39 22 40 41 23 42 43 44 45 46 47 48 49 1.4016 1.493 1.4096 1.4869 1.2655 1.2635 1.4718 1.3735 1.0206 1.4626 1.373 1.0293 1.5708 1.5643 1.5677 1.548 1.5433 1.1076 1.1102 1.1032 1.1041 1.1027 1.1077 1.4219 1.4212 1.1042 1.1052 1.1067 1.4108 1.0942 1.4138 1.0943 1.4135 1.0957 1.4114 1.0962 1.0958 1.5309 1.1018 1.1039 1.5263 1.1055 1.1057 1.1031 1.1038 1.106 1.1036 1.1036 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 18 19 9 9 18 10 10 19 8 8 8 9 9 10 7 7 7 12 12 24 5 5 5 7 7 26 6 6 6 7 7 28 7 7 13 8 8 8 30 30 31 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 1 3 2 2 4 1 1 1 22 22 40 2 2 2 23 23 42 20 20 20 44 44 45 21 21 21 47 47 48 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 21 18 33 33 19 34 34 9 10 11 10 11 11 12 24 25 24 25 25 7 26 27 26 27 27 7 28 29 28 29 29 13 14 14 30 31 32 31 32 32 15 35 35 16 36 36 17 37 37 17 38 38 16 39 39 3 5 5 4 6 6 22 40 41 40 41 41 23 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 115.7038 114.93 122.2809 120.2195 117.2774 121.5695 117.978 119.831 110.5209 105.8867 109.4741 108.9851 110.1353 111.765 115.9316 107.6742 108.366 108.7087 109.559 106.1552 114.9702 107.1983 107.6302 109.9916 109.1627 107.6219 115.3158 107.4157 109.3024 109.9896 107.596 106.92 119.9591 122.6508 117.3177 111.1994 110.268 112.4077 107.9156 107.7539 107.097 121.4202 120.371 118.1688 121.4787 120.8353 117.6852 120.4754 119.3294 120.1899 120.3395 119.5357 120.1248 118.9658 120.5174 120.5145 124.2714 110.0205 125.706 123.7058 109.6577 126.6355 111.0666 103.3792 108.4836 112.0982 111.3262 110.161 106.5107 108.7295 108.8549 112.3284 112.3325 107.9852 110.7896 110.9918 109.6752 109.0792 108.0396 108.1793 110.8604 110.7914 109.9002 108.3141 108.4549 108.4456 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 20 20 18 18 18 21 21 19 19 19 18 18 18 33 33 33 9 9 33 33 19 19 19 34 34 34 10 10 34 34 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 9 9 10 10 7 7 7 24 24 24 25 25 25 7 7 14 14 7 7 13 13 11 11 35 35 11 11 36 36 13 13 37 37 14 14 38 38 1 1 1 40 40 40 41 41 41 2 2 2 42 42 42 43 43 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 18 18 20 20 20 19 19 21 21 21 9 9 9 9 9 9 18 18 18 18 10 10 10 10 10 10 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 3 5 22 40 41 4 6 23 42 43 7 26 27 7 26 27 1 3 1 3 7 28 29 7 28 29 2 4 2 4 12 24 25 12 24 25 12 24 25 5 26 27 5 26 27 5 26 27 6 28 29 6 28 29 6 28 29 13 14 13 14 13 14 30 31 32 30 31 32 30 31 32 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 39 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 -3.5117 176.9907 -84.7704 154.8316 37.8919 0.6376 -179.7111 179.2889 58.0297 -59.3774 99.8129 -137.577 -22.0531 -85.7531 36.857 152.3809 174.4336 -5.0551 -0.1555 -179.6442 -114.637 8.3684 124.0298 74.4198 -162.5747 -46.9134 -177.8481 1.7905 -7.0696 172.569 59.0567 -178.9867 -64.5626 176.9409 -61.1024 53.3216 -62.4247 59.532 173.956 60.9115 -60.1859 -178.0559 -55.0565 -176.1538 65.9761 -177.9989 60.9037 -56.9663 -179.9275 58.4446 -57.6759 -61.023 177.3492 61.2286 60.9381 -60.6897 -176.8102 -73.7119 103.1097 164.5745 -18.6039 43.2769 -139.9015 55.9946 175.661 -64.916 -65.4113 54.2552 173.6781 178.99 -61.3436 58.0794 176.5436 -5.7989 -0.4445 177.213 -176.5601 3.7802 0.3406 -179.3191 0.0862 179.2532 -177.6212 1.5458 0.123 -179.8152 179.793 -0.1451 0.3872 179.8364 -178.7726 0.6767 -0.4894 -179.9386 179.4484 -0.0008 65.7035 -55.6401 -175.118 -179.2075 59.4489 -60.029 -55.3006 -176.6442 63.8779 60.1374 -60.1528 -179.98 179.0711 58.7808 -61.0463 -58.9517 -179.242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:12,22,23,8,20,21,17,15,16,13,14,9,10,11,18,19,7,5,6,3,4,1,2/E:(2,3)(5,6)(8,9)(10,11)(12,13)(15,16)(18,19)(20,21)(22,23)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,20.1,21.1/rA:49OOO1O1NNCCCCC3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s7;s7;s8;s11;s11;s13;s14;s15s16;s1s3s5;s2s4s6;s1;s2;s20;s21;s8;s8;s9;s9;s10;s10;s12;s12;s12;s5;s6;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.278222 0.000000 2.298626 4.289769 0.000000 6.706459 2.291817 5.266876 0.000000 2.251151 5.528500 2.336753 5.708324 0.000000 4.485318 2.252535 2.958495 2.337266 3.548603 0.000000 4.454770 4.526941 3.773002 3.907741 2.553330 2.554173 0.000000 4.806965 5.929068 4.827511 4.921758 3.062021 3.852386 1.555289 0.000000 3.639351 4.847371 2.882715 4.925882 1.479015 3.013662 1.556471 2.569618 0.000000 4.225381 3.641970 3.414229 2.888570 3.024060 1.475199 1.563107 2.494216 2.547561 0.000000 5.876406 4.472863 4.835414 3.730020 3.866201 3.109532 1.527118 2.498421 2.520089 2.559496 0.000000 5.544211 7.094458 5.709540 6.208922 3.610578 5.123144 2.589822 1.524378 3.064699 3.900532 3.061145 0.000000 6.859582 4.300159 5.729392 2.998300 5.043433 3.350946 2.544214 3.270801 3.799661 2.926411 1.403969 4.010845 0.000000 6.493176 5.257736 5.388467 4.887925 4.316125 4.176634 2.553965 3.368170 2.863006 3.822134 1.404865 3.322097 2.413099 0.000000 8.168112 4.942903 6.894398 3.735779 6.270129 4.511471 3.833577 4.490270 4.919028 4.295495 2.435098 4.943512 1.396952 2.787949 0.000000 7.863632 5.795454 6.614417 5.372211 5.702302 5.154992 3.840859 4.562495 4.238309 4.949977 2.436472 4.404029 2.788789 1.397601 2.412923 0.000000 8.615809 5.659815 7.286450 4.892993 6.553610 5.300595 4.347867 5.029606 5.102446 5.147405 2.821276 5.115020 2.424343 2.423942 1.397738 1.397226 0.000000 1.381485 5.146475 1.218346 5.692717 1.389952 3.383752 3.424554 4.142933 2.479260 3.297497 4.721197 4.927574 5.737185 5.288631 6.987953 6.625339 7.377370 0.000000 5.827362 1.382266 4.170953 1.219797 4.902726 1.384208 3.506792 4.767795 4.187287 2.476234 3.542025 6.029827 3.261302 4.594297 4.139506 5.254555 5.067512 4.738622 0.000000 1.467204 6.588245 2.738384 7.287294 3.614225 5.131940 5.673020 6.145429 4.889773 5.170216 7.046155 6.982478 7.926235 7.704656 9.225804 9.036802 9.729814 2.423251 6.350057 0.000000 7.716725 1.472957 5.733272 2.696169 6.983065 3.607815 5.767597 7.111737 6.227071 4.877485 5.473341 8.272834 4.991505 6.207462 5.321229 6.475623 6.071649 6.613464 2.409817 7.948738 0.000000 2.442240 6.058504 3.102818 6.640386 4.295324 4.761315 5.803011 6.313646 5.372943 4.909912 7.146039 7.408283 7.787604 8.019909 9.103290 9.303395 9.795752 3.072534 5.803497 1.512761 7.297784 0.000000 8.202291 2.342087 6.060606 4.158896 7.636992 4.577154 6.789617 8.231823 6.958154 5.984052 6.530920 9.322129 6.235586 7.071212 6.502415 7.307611 7.041291 7.107543 3.635541 8.253976 1.513151 7.669837 0.000000 5.671760 6.056426 5.620807 4.647682 4.082742 4.116027 2.178761 1.110936 3.519019 2.720563 2.696825 2.155841 2.974902 3.737297 4.132393 4.711763 4.880724 5.033532 4.774255 6.930654 7.083334 6.902112 8.338054 0.000000 4.118229 6.261527 4.596973 5.338325 2.793457 4.047217 2.192826 1.107228 2.868951 2.649845 3.462159 2.161885 4.203367 4.360515 5.495113 5.617015 6.101456 3.741114 5.111619 5.439189 7.511882 5.598100 8.597236 1.766326 0.000000 4.322647 5.742956 3.779414 5.789065 2.097544 4.050894 2.202619 2.829838 1.117362 3.522955 2.753122 2.724640 4.150685 2.585440 5.085320 3.914574 4.997866 3.292671 5.120600 5.639941 7.066091 6.303066 7.757570 3.824391 3.274547 0.000000 3.938676 4.137153 2.504279 4.676524 2.128975 2.707089 2.199699 3.534449 1.117801 2.825394 2.747665 4.080923 3.913457 2.948881 4.903869 4.175499 5.017680 2.594795 3.763494 4.962505 5.513969 5.396968 6.080135 4.357126 3.880426 1.788184 0.000000 5.171525 3.911537 4.481620 2.461960 4.051351 2.124157 2.205393 2.713199 3.520752 1.119584 2.799005 4.174805 2.648523 4.193235 3.975802 5.136253 5.055731 4.363811 2.559703 6.068468 4.902443 5.631304 6.193545 2.461512 2.949883 4.377759 3.838918 0.000000 3.411600 4.301122 3.122472 3.711584 2.704199 2.101238 2.203304 2.690757 2.813806 1.114457 3.514401 4.114054 3.987362 4.695560 5.373662 5.918880 6.207555 2.777773 3.247891 4.326738 5.584551 4.021658 6.604285 3.040649 2.365414 3.823885 3.242373 1.787293 0.000000 6.389334 7.114125 6.237457 6.196482 4.299316 5.366967 2.856095 2.181373 3.415293 4.282201 2.737506 1.098952 3.605688 2.690302 4.279000 3.543011 4.259327 5.607647 6.093989 7.809538 8.186608 8.216091 9.238380 2.526849 3.088462 2.923536 4.256301 4.468623 4.739380 0.000000 6.110159 8.024002 6.573073 6.957746 4.403424 5.997376 3.535877 2.171600 4.079020 4.665402 4.024325 1.097053 4.788402 4.322897 5.668719 5.282191 5.890378 5.690938 6.885510 7.545752 9.175492 7.952925 10.285124 2.473606 2.497863 3.754054 5.132351 4.788334 4.744549 1.764344 0.000000 5.080883 7.325696 5.365230 6.760352 3.127228 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2.520955 2.517933 0.000000 2.050472 7.707043 3.768512 8.547223 4.303546 6.382806 6.656770 7.035673 5.673068 6.332604 8.035061 7.725589 9.089011 8.523510 10.383419 9.893742 10.757401 3.277844 7.551381 1.101810 9.077532 2.197025 9.363375 7.874386 6.270254 6.216738 5.761822 7.234938 5.481209 8.565552 8.251531 7.155760 4.291162 5.645063 9.022129 7.987341 11.202978 10.384624 11.815350 0.000000 2.119634 6.184794 2.447638 7.364628 3.893322 5.189946 5.969528 6.727702 4.981623 5.508961 7.178141 7.575918 8.185253 7.626293 9.401142 8.919815 9.742204 2.571187 6.252460 1.103920 7.524062 2.188993 7.677437 7.528542 6.166812 5.682612 4.756382 6.467400 4.860279 8.258327 8.289592 7.102328 4.306485 4.309128 8.163660 7.149806 10.205051 9.406628 10.761813 1.808605 0.000000 8.443828 2.118617 6.260353 2.687532 7.377641 3.949614 5.913548 7.196874 6.561575 5.088053 5.425407 8.359341 4.925091 6.010206 5.099452 6.155200 5.738127 7.198008 2.692075 8.729578 1.105452 8.508946 2.198548 7.031842 7.670420 7.363272 5.933011 4.962584 5.902215 8.177848 9.206896 8.820782 8.320980 4.358518 4.771632 6.664203 5.111130 6.888082 6.211257 9.819331 8.294223 0.000000 8.120972 2.120378 6.096545 2.699771 7.453836 3.960892 6.288678 7.443913 6.951594 5.086220 6.206312 8.800153 5.755061 7.051027 6.242397 7.456379 7.095980 7.054430 2.704088 8.186918 1.105658 7.683519 2.198757 7.248088 7.681349 7.909935 6.423684 4.895693 5.633029 8.828046 9.562793 9.262953 8.362732 4.320791 5.312162 7.642021 6.226497 8.281143 7.693496 9.284038 7.822414 1.788657 0.000000 2.805302 5.418942 2.887184 6.079675 4.163204 4.352919 5.512541 6.072274 5.171889 4.512211 6.829518 7.280427 7.493529 7.704340 8.811016 8.993674 9.500097 3.032442 5.219291 2.181621 6.634587 1.103107 7.099714 6.572570 5.376934 6.127230 5.169641 5.166392 3.660350 8.043143 7.843400 7.141562 4.584209 3.821656 7.142795 7.555331 9.418570 9.725763 10.547047 3.110079 2.512832 7.465038 6.593892 0.000000 2.729289 7.071440 4.041449 7.416546 4.507422 5.675030 6.195738 6.351255 5.797451 5.429277 7.673367 7.380712 8.415595 8.548137 9.798377 9.915451 10.489367 3.617779 6.674414 2.184700 8.320642 1.103805 8.871595 6.901658 5.432046 6.585367 6.071009 6.037565 4.388952 8.304289 7.745643 7.145594 4.527683 5.242678 8.050497 8.312287 10.435736 10.633648 11.571478 2.552314 3.107115 9.091737 8.238367 1.797567 0.000000 3.445373 6.975869 4.156787 7.828008 5.401079 6.085974 7.136678 7.610419 6.590858 6.258710 8.489884 8.687977 9.236224 9.266191 10.553132 10.581739 11.180058 4.190346 6.936211 2.169600 8.128150 1.105988 8.380932 8.182541 6.821293 7.434867 6.574054 6.935302 5.368025 9.515214 9.193598 8.409049 5.645504 5.451880 8.916298 8.992638 11.189586 11.241654 12.228475 2.537077 2.551673 9.031904 8.080345 1.787644 1.789791 0.000000 7.989930 2.667608 5.808693 4.677096 7.732981 4.790088 7.263560 8.641174 7.396525 6.205870 7.301144 9.902587 7.270766 7.837252 7.780465 8.313008 8.296354 7.010372 4.004865 7.742526 2.178816 7.451982 1.103635 8.744611 8.792193 8.329617 6.596684 6.439696 6.598692 9.971723 10.799864 10.106366 8.716662 4.578990 7.094149 8.137311 8.008225 8.921502 8.892203 8.770662 7.080354 3.112914 2.548419 6.485470 8.278905 7.621817 0.000000 8.319691 2.666668 5.982295 4.669219 7.660897 4.781353 6.941719 8.429528 7.032252 6.207721 6.650053 9.513269 6.632608 6.915939 6.896278 7.168793 7.168766 7.156530 3.996702 8.316323 2.177883 8.302283 1.103553 8.566090 8.783081 7.813365 6.121150 6.490559 6.830540 9.401045 10.486200 9.703297 8.677897 4.615838 6.698205 7.227394 7.173979 7.645922 7.644957 9.337601 7.600714 2.546102 3.112454 7.371104 9.130077 8.626076 1.789202 0.000000 9.462426 3.388746 7.210569 4.885395 8.890709 5.660742 7.971434 9.341225 8.310686 7.014301 7.684495 10.550438 7.385630 8.148622 7.590549 8.335277 8.075877 8.363492 4.579596 9.368108 2.168100 9.087071 1.105588 9.297783 9.660192 9.167504 7.514605 7.055660 7.608865 10.456790 11.440724 10.874392 9.883894 5.691991 7.236508 8.611997 7.626304 8.916294 8.478560 10.419391 8.735915 2.547854 2.547290 8.078246 9.850469 9.327393 1.792440 1.792269 0.000000 0.2575425 0.1891097 0.1248078 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 272 272 273 273 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91512 LenC2= 15656 LenP2D= 48070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.81D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 270 271 271 271 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1071.93473733347 -1071.93279789051 0.001939442957 -1072.29765392350 -0.364856032988 -1072.29123502144 0.006418902064 -1072.43418958251 -0.142954561070 -1072.45865892752 -0.024469345016 -1072.45921713487 -0.000558207346 -1072.45937333109 -0.000156196219 -1072.45938268064 -0.000009349556 -1072.45978945205 -0.000406771407 -1072.45979359607 -0.000004144017 -1072.45979191613 0.000001679940 -1072.45979427255 -0.000002356425 -1072.45979434792 -0.000000075368 -1072.45979435087 -0.000000002950 -1072.45979435100 -0.000000000130 -1072.45979435110 -0.000000000103 -1072.45979435105 0.000000000056 -1072.45979435 18 1.068090160468e+03 -6.636256548566e+03 2.429253550982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260604 IEndB= 260604 NGot= 402653184 MDV= 402489027 LenX= 402489027 LenY= 402409062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.78556594e-01 -6.90789495e-01 1.66544899e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003626150 -0.014840849 -0.003268843 0.006369891 0.004430062 0.011555345 -0.026910508 0.055280151 0.018766679 -0.035958786 -0.010195341 -0.048551916 -0.015322066 0.013811321 -0.001292076 -0.009554792 -0.010206281 -0.005750136 0.004841751 0.003736420 -0.004691733 0.001034696 -0.000686817 -0.006627370 0.001963428 -0.006029324 0.012160746 0.004205443 0.006287439 -0.004302914 0.008525830 0.003007415 0.000042390 -0.003867315 -0.007538271 -0.000975226 0.001017692 0.002783144 -0.011508298 0.002093921 -0.002522248 0.006030817 -0.006217526 0.002813501 -0.007367246 -0.002861910 -0.004199023 0.008717791 -0.009708687 -0.000257595 0.002309511 0.014941462 -0.063275731 -0.010990132 0.044357042 0.000510416 0.037309455 0.007995340 -0.006032023 0.002085121 0.003195256 -0.002266727 0.002851209 -0.004616630 0.010194301 -0.005380514 -0.001566975 0.007274880 0.004284504 0.000823021 0.001184100 0.001689319 0.002312566 0.001134233 -0.000603353 0.003524462 0.007505236 -0.005232579 0.005131415 -0.006654659 -0.004782303 0.006515087 0.003910280 0.009169108 -0.004043108 -0.002936353 0.001489004 -0.002847553 0.000309019 0.001128230 0.001934746 -0.004004353 -0.003323435 0.004764919 -0.001217487 0.005476598 0.005873639 0.000136539 0.001040996 -0.000373317 0.003005674 -0.003898678 -0.002487875 -0.000810654 0.002276795 -0.000131367 -0.000618596 0.002806630 -0.002572040 0.001557961 -0.002755936 -0.001556696 -0.002207233 0.004430973 -0.005616297 -0.000157383 0.001355314 0.001973719 0.008107492 0.000943166 0.002101373 0.002080571 -0.000925775 -0.002713633 0.003403474 -0.001826178 -0.003757313 0.002377876 -0.000882500 -0.000115308 0.000103070 0.001896942 0.002240219 -0.004367642 -0.003289160 0.005187018 0.003442253 0.000377281 0.002865934 0.000917765 -0.002736271 -0.002186272 -0.002838541 0.001856624 -0.004430048 0.004558536 -0.001087976 0.063275731 0.011355326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1072.47795398665 -1072.47797428805 -0.000020301404 -1072.47797420297 0.000000085089 -1072.47797436461 -0.000000161644 -1072.47797439505 -0.000000030439 -1072.47797439971 -0.000000004659 -1072.47797439993 -0.000000000224 -1072.47797439990 0.000000000035 -1072.47797440 8 1.067204180872e+03 -6.561437992008e+03 2.392521849011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260604 IEndB= 260604 NGot= 402653184 MDV= 402489027 LenX= 402489027 LenY= 402409062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13237 0.85935 0.94798 0.89008 0.99346 1.14591 1.28350 0.19303 0.37109 0.48216 1.13239 0.85932 0.94936 0.89203 1.18524 1.02639 1.20766 0.39583 0.22780 0.42077 1.13247 0.85926 0.96500 0.86739 1.23382 1.07297 1.08951 0.41727 0.26089 0.41846 1.13250 0.85922 0.96888 0.86031 1.09379 1.24218 1.05211 0.34418 0.44332 0.31986 1.15909 0.83121 0.81810 0.70636 0.97165 0.97295 1.18377 0.14276 0.11024 0.46597 1.15908 0.83120 0.81851 0.71129 1.05789 0.98941 1.08666 0.23466 0.17370 0.30861 1.17440 0.81384 0.72293 0.55521 0.85332 0.86070 0.85168 -0.03619 -0.04777 -0.03596 1.17431 0.81415 0.72110 0.65177 0.91912 0.84855 0.88180 0.18817 0.04054 0.16432 1.17430 0.81414 0.72428 0.70041 0.75050 0.97382 0.91522 0.06723 0.30193 0.14641 1.17430 0.81414 0.72395 0.69028 0.95689 0.78976 0.89341 0.25442 0.06146 0.15108 1.17441 0.81386 0.75006 0.45154 0.89355 0.78106 0.89984 -0.13434 0.16440 -0.24613 1.17423 0.81434 0.72156 0.70649 0.92575 0.87368 0.90927 0.24564 0.15172 0.20260 1.17437 0.81397 0.75333 0.55737 0.91773 0.77815 0.92084 0.02847 0.20551 0.22495 1.17436 0.81401 0.74885 0.56804 0.92930 0.78387 0.90795 0.05631 0.25027 0.15154 1.17441 0.81410 0.75445 0.53829 0.93016 0.77038 0.90519 0.09347 0.22678 0.05986 1.17440 0.81410 0.75249 0.53816 0.91610 0.77529 0.91545 -0.00134 0.23661 0.14270 1.17442 0.81415 0.75445 0.54104 0.93529 0.77309 0.89629 0.12896 0.21682 0.01146 1.17451 0.81430 0.80102 0.13844 0.81284 0.87374 0.78306 0.06895 0.08569 0.15578 1.17452 0.81434 0.80067 0.13860 0.83949 0.81360 0.81577 0.10195 0.09051 0.12342 1.17445 0.81420 0.75125 0.60425 0.85677 0.77492 0.93904 0.13167 0.09518 0.11211 1.17444 0.81424 0.74973 0.59417 0.83538 0.79742 0.94156 0.12274 0.05536 0.12930 1.17423 0.81440 0.72803 0.67265 0.93516 0.91297 0.86994 0.23429 0.19365 0.12744 1.17422 0.81436 0.72636 0.68035 0.92694 0.88905 0.90171 0.21860 0.16331 0.18187 0.51399 0.26543 0.51401 0.28828 0.51700 0.25036 0.50886 0.21257 0.51096 0.23971 0.51444 0.25725 0.50937 0.24062 0.51024 0.26977 0.51396 0.28320 0.49104 0.18652 0.47243 0.14970 0.51507 0.23305 0.52123 0.25492 0.51626 0.25423 0.51678 0.26147 0.51616 0.25665 0.51619 0.26184 0.51024 0.25051 0.51357 0.26215 0.51399 0.26571 0.50802 0.24277 0.50870 0.26647 0.50687 0.27467 0.50905 0.26347 0.50893 0.26175 0.50798 0.28675 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.298938 -0.296788 -0.317039 -0.316360 -0.362081 -0.371005 0.287832 -0.403836 -0.568230 -0.509685 0.451740 -0.725273 -0.374701 -0.384498 -0.267088 -0.263967 -0.245964 0.291660 0.287126 -0.253850 -0.214349 -0.662764 -0.676774 0.220579 0.197710 0.232634 0.278574 0.249330 0.228311 0.250005 0.219987 0.202845 0.322431 0.377872 0.251882 0.223851 0.229507 0.221756 0.227189 0.221974 0.239246 0.224279 0.220298 0.249213 0.224834 0.218458 0.227481 0.229317 0.205269 0.00000 1.15260849e+00 -8.14642040e-01 3.27394915e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9296 -2.0706 0.8322 3.6828 -120.5712 -128.9788 -139.5018 -1.1497 -5.5075 -0.7078 9.1127 0.7051 -9.8179 -1.1497 -5.5075 -0.7078 26.2452 63.6107 12.1915 -10.5544 32.7950 10.4805 -10.0956 -17.7540 2.8642 -2.7641 -5450.3823 -4443.1078 -948.6553 69.2252 -28.3263 -368.3204 61.8921 -67.4322 92.8961 -1753.2197 -1194.6080 -933.3848 20.9215 -33.6473 -12.1089 0 -1072.4779744 9.706E-9 1.313E-5 6.7750903,0.5242588,-7.2993491,-0.8547471,-4.0946833,-0.526206 C01 [X(C17H26N2O4)] 1.1526085 -0.814642 0.3273949 @ 0.000012454 -0.000001176 0.000006940 -0.000011057 -0.000020158 -0.000026841 -0.000052638 0.000024312 -0.000014500 0.000009320 -0.000008554 -0.000001926 0.000002762 -0.000002261 0.000018675 0.000039071 -0.000050109 0.000042724 -0.000014753 0.000003290 -0.000006767 -0.000007200 -0.000010683 0.000004045 0.000028716 0.000001742 0.000002407 0.000008968 0.000000285 -0.000007429 0.000017203 -0.000004641 -0.000005513 0.000003827 -0.000008837 -0.000001621 -0.000001498 0.000007358 -0.000006165 0.000022119 0.000000092 -0.000004667 -0.000003965 0.000004879 -0.000012230 -0.000012634 -0.000000686 0.000005383 -0.000004468 0.000000084 0.000010585 -0.000011711 -0.000032765 0.000016299 -0.000015356 0.000052698 0.000015351 0.000016194 -0.000010533 0.000006861 0.000018894 0.000005611 0.000011531 0.000006123 -0.000003543 0.000003009 -0.000007279 0.000005022 -0.000010013 0.000005607 -0.000001409 0.000002594 0.000001389 -0.000001570 -0.000008052 -0.000016161 0.000015323 0.000031196 0.000006301 -0.000004599 -0.000002999 0.000008817 0.000004903 0.000003963 -0.000005597 -0.000000414 -0.000020122 -0.000000463 -0.000001829 -0.000000355 -0.000003817 -0.000005269 0.000003486 -0.000003946 -0.000002396 -0.000002221 -0.000019545 0.000002580 -0.000024427 -0.000020173 0.000022491 -0.000011457 -0.000007413 -0.000007559 -0.000000176 0.000015877 0.000000146 0.000000000 -0.000003553 0.000001708 0.000001803 -0.000000716 0.000001953 0.000003641 -0.000002162 -0.000000379 0.000001032 0.000002859 0.000006236 -0.000005437 -0.000000599 0.000000821 -0.000007088 -0.000000619 0.000004260 0.000001374 -0.000002446 -0.000000427 -0.000002170 0.000000511 0.000002926 -0.000001082 -0.000000760 -0.000000360 -0.000003057 0.000001875 0.000003214 -0.000007450 0.000000784 -0.000000353 -0.000001958 0.000000802 0.000001120 -0.000001052 0.000000056 0.000007458 0.000003876 296.1928999999998 AuxInfo=1/0/N:12,22,23,8,20,21,17,15,16,13,14,9,10,11,18,19,7,5,6,3,4,1,2/E:(2,3)(5,6)(8,9)(10,11)(12,13)(15,16)(18,19)(20,21)(22,23)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,20.1,21.1/rA:49OOO1O1NNCCCCC3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s7;s7;s8;s11;s11;s13;s14;s15s16;s1s3s5;s2s4s6;s1;s2;s20;s21;s8;s8;s9;s9;s10;s10;s12;s12;s12;s5;s6;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000257065 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H26N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1928999999998 0 1 AuxInfo=1/0/N:12,22,23,8,20,21,17,15,16,13,14,9,10,11,18,19,7,5,6,3,4,1,2/E:(2,3)(5,6)(8,9)(10,11)(12,13)(15,16)(18,19)(20,21)(22,23)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,20.1,21.1/rA:49OOO1O1NNCCCCC3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s7;s7;s8;s11;s11;s13;s14;s15s16;s1s3s5;s2s4s6;s1;s2;s20;s21;s8;s8;s9;s9;s10;s10;s12;s12;s12;s5;s6;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24395.inp" -scrdir="/scratch/" chk=000257065-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000063 0.118847 0.024723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.213684e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2029.2339710190 282 656 282 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:12,22,23,8,20,21,17,15,16,13,14,9,10,11,18,19,7,5,6,3,4,1,2/E:(2,3)(5,6)(8,9)(10,11)(12,13)(15,16)(18,19)(20,21)(22,23)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,20.1,21.1/rA:49OOO1O1NNCCCCC3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s7;s7;s8;s11;s11;s13;s14;s15s16;s1s3s5;s2s4s6;s1;s2;s20;s21;s8;s8;s9;s9;s10;s10;s12;s12;s12;s5;s6;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.402904 0.000000 2.358698 4.213770 0.000000 6.948292 2.357996 5.211323 0.000000 2.273511 5.594515 2.348786 5.737603 0.000000 4.718304 2.274757 2.902284 2.356259 3.553541 0.000000 4.631135 4.674043 3.750672 3.982874 2.560622 2.560824 0.000000 5.024632 6.040342 4.822603 4.950463 3.085880 3.860834 1.570786 0.000000 3.675603 5.047051 2.907878 5.042864 1.471760 3.056478 1.564272 2.576239 0.000000 4.468624 3.667223 3.328795 2.902195 2.996366 1.462563 1.567737 2.504667 2.549580 0.000000 6.030060 4.691743 4.812847 3.860343 3.893351 3.102460 1.547994 2.546552 2.551542 2.579503 0.000000 5.739783 7.297552 5.791702 6.287090 3.710620 5.174808 2.639990 1.543349 3.128622 3.941386 3.131822 0.000000 7.112131 4.675283 5.791368 3.261564 5.096790 3.467615 2.572217 3.228821 3.870810 3.014589 1.421864 3.940780 0.000000 6.558800 5.397866 5.315655 4.971185 4.364371 4.090785 2.605744 3.533478 2.898033 3.821556 1.421182 3.580367 2.428204 0.000000 8.411456 5.367565 6.969658 4.024083 6.343956 4.621847 3.880505 4.483887 5.010353 4.385605 2.470491 4.902905 1.410756 2.810151 0.000000 7.950903 6.009044 6.580944 5.505208 5.773862 5.108746 3.906141 4.712186 4.304885 4.978706 2.473287 4.621559 2.812586 1.413837 2.433575 0.000000 8.791467 6.006654 7.324671 5.113604 6.639986 5.342689 4.415268 5.109769 5.196822 5.217679 2.868879 5.200560 2.451721 2.450884 1.413506 1.411379 0.000000 1.401556 5.213369 1.265513 5.787699 1.373470 3.477662 3.483162 4.212729 2.492320 3.359237 4.777857 5.036899 5.873077 5.293799 7.129990 6.662563 7.481711 0.000000 6.009743 1.409643 4.081688 1.263469 4.922693 1.373036 3.590502 4.818789 4.307781 2.475273 3.678221 6.144982 3.547637 4.656733 4.443267 5.373234 5.293487 4.803331 0.000000 1.493033 6.617321 2.778884 7.472765 3.645476 5.327868 5.823694 6.338179 4.934407 5.368464 7.177784 7.177234 8.170446 7.738427 9.462759 9.094056 9.887810 2.451261 6.466619 0.000000 7.855393 1.486916 5.674976 2.753655 7.061402 3.635696 5.924181 7.228283 6.443112 4.909238 5.715080 8.486032 5.394843 6.383939 5.809184 6.739215 6.483616 6.693069 2.442335 7.985751 0.000000 2.493226 6.435605 3.354327 7.107835 4.354489 5.262315 6.096191 6.520127 5.569388 5.289555 7.490472 7.583764 8.270210 8.283757 9.608988 9.623160 10.232534 3.214942 6.231839 1.530946 7.687260 0.000000 8.377161 2.414629 6.111157 4.248018 7.818244 4.680902 7.026128 8.428889 7.278726 6.080977 6.839418 9.634595 6.685055 7.313220 7.031325 7.631550 7.507337 7.270549 3.720337 8.310929 1.526294 8.094181 0.000000 5.902794 6.115247 5.568218 4.623721 4.082734 4.082774 2.179605 1.107636 3.518643 2.703201 2.748339 2.169201 2.905681 3.916792 4.112250 4.884384 4.972252 5.084929 4.778436 7.127701 7.145062 7.118522 8.467015 0.000000 4.341833 6.300300 4.558833 5.329687 2.772710 4.042857 2.190617 1.110183 2.833031 2.647083 3.497962 2.182120 4.182782 4.491987 5.503308 5.745969 6.179630 3.780182 5.113054 5.631916 7.552886 5.725818 8.714498 1.773035 0.000000 4.268864 5.990282 3.816027 5.925774 2.084078 4.086919 2.200925 2.816542 1.103231 3.514140 2.800717 2.776196 4.204272 2.704995 5.174744 4.052716 5.124898 3.267149 5.264918 5.618444 7.343021 6.409690 8.151889 3.821174 3.210177 0.000000 3.914678 4.394459 2.521324 4.835333 2.090323 2.762531 2.190857 3.529278 1.104106 2.822068 2.756254 4.129048 4.023540 2.882669 5.032028 4.176809 5.106664 2.576956 3.923549 4.953651 5.790163 5.645085 6.469445 4.346052 3.835037 1.781483 0.000000 5.420493 3.894643 4.365743 2.429321 4.006971 2.078561 2.203555 2.712339 3.513433 1.102689 2.832990 4.195293 2.738190 4.224482 4.073477 5.195087 5.145011 4.405285 2.519392 6.271279 4.892062 6.000254 6.232651 2.440565 2.940562 4.365548 3.831568 0.000000 3.680448 4.269076 3.013931 3.701357 2.621008 2.106448 2.175944 2.670641 2.759466 1.107695 3.513745 4.119858 4.048600 4.683262 5.443504 5.934512 6.261855 2.813934 3.212511 4.551824 5.561047 4.362000 6.645486 3.004219 2.332895 3.748538 3.187942 1.775917 0.000000 6.548806 7.346618 6.298433 6.293773 4.379393 5.400123 2.888464 2.198574 3.465533 4.311682 2.791826 1.104211 3.506030 2.966174 4.209460 3.774666 4.331738 5.694218 6.225211 7.970772 8.440382 8.420258 9.589099 2.557761 3.108675 2.980546 4.292277 4.490682 4.735672 0.000000 6.342682 8.182806 6.657225 6.983393 4.516981 6.031131 3.580396 2.187469 4.147364 4.691901 4.090603 1.105161 4.681512 4.598752 5.588621 5.523232 5.968243 5.813312 6.959717 7.774874 9.335905 8.089732 10.545491 2.471802 2.531623 3.817750 5.184535 4.786196 4.744864 1.786462 0.000000 5.230893 7.590378 5.510065 6.893314 3.265835 5.449759 2.974985 2.215586 2.873643 4.336313 3.620172 1.106679 4.684710 3.799501 5.642082 4.934143 5.756313 4.636382 6.563162 6.712990 8.875125 7.315247 9.903841 3.108981 2.543676 2.266917 3.888519 4.822822 4.383726 1.785853 1.779116 0.000000 2.356921 6.563409 3.224632 6.528846 1.020557 4.450817 3.098946 3.126707 2.172461 3.672261 4.460372 3.480699 5.654849 4.902739 6.904806 6.305693 7.192797 2.052500 5.810154 3.846316 8.019984 4.583276 8.816106 4.169146 2.619053 2.396811 2.985113 4.565151 3.162535 4.308282 4.113578 2.878918 0.000000 4.101744 2.402692 2.014188 3.253417 3.225237 1.029269 2.997511 4.353395 2.951887 2.147306 3.671690 5.562632 4.290759 4.421374 5.401773 5.507968 5.941571 2.842511 2.085814 4.585790 3.884868 4.675969 4.630351 4.779697 4.412878 4.001073 2.435008 2.989304 2.442190 5.847790 6.469167 5.640026 4.200805 0.000000 7.095372 4.507504 5.844711 2.658693 5.265840 3.286504 2.778999 3.233007 4.256943 2.714509 2.189094 4.239688 1.094184 3.430662 2.155198 3.905721 3.428458 5.933108 3.219111 8.073654 5.157935 7.972992 6.569994 2.648461 4.016774 4.769181 4.485287 2.066829 3.679498 4.022437 4.835119 5.077561 5.803293 4.246875 0.000000 6.079106 5.807067 4.993834 5.704269 3.922790 4.411949 2.841600 3.754493 2.525481 4.169614 2.193560 3.601526 3.434255 1.094343 3.903829 2.152729 3.424598 4.876393 5.190617 7.289092 6.921252 8.017227 7.709318 4.395592 4.572813 2.042717 2.472964 4.789246 4.858660 3.123072 4.668762 3.489451 4.412525 4.508937 4.359071 0.000000 9.253120 5.720445 7.781539 4.118558 7.256263 5.220718 4.740738 5.224618 5.983472 5.016376 3.454231 5.718254 2.169116 3.905654 1.095686 3.431045 2.180864 7.988285 4.802187 10.251565 5.919076 10.272345 7.200484 4.663304 6.197873 6.212657 6.010068 4.498260 6.060650 5.051598 6.282284 6.549826 7.813601 6.083176 2.464143 4.999385 0.000000 8.497363 6.771549 7.156581 6.497677 6.351087 5.980917 4.778630 5.569284 4.907564 5.924952 3.458437 5.278410 3.908694 2.174535 3.431487 1.096192 2.178670 7.235039 6.279345 9.640800 7.482641 10.299388 8.228637 5.840749 6.577248 4.484643 4.700798 6.229912 6.835841 4.389422 6.172128 5.429882 6.849835 6.256420 5.001788 2.462717 4.344448 0.000000 9.862320 6.765864 8.344558 5.896864 7.712707 6.332751 5.510895 6.160774 6.259522 6.278506 3.964656 6.163270 3.446225 3.446244 2.184442 2.182492 1.095779 8.542730 6.155057 10.944006 7.066595 11.296049 8.020871 5.969076 7.242218 6.136016 6.122038 6.152566 7.335595 5.225931 6.869725 6.718874 8.261245 6.926005 4.330497 4.326478 2.520956 2.517933 0.000000 2.050473 7.707043 3.768512 8.547224 4.303547 6.382806 6.656771 7.035674 5.673068 6.332604 8.035061 7.725589 9.089012 8.523510 10.383419 9.893742 10.757402 3.277844 7.551381 1.101810 9.077532 2.197025 9.363374 7.874386 6.270255 6.216738 5.761822 7.234938 5.481210 8.565553 8.251532 7.155761 4.291163 5.645064 9.022130 7.987341 11.202978 10.384624 11.815350 0.000000 2.119634 6.184794 2.447639 7.364629 3.893322 5.189945 5.969529 6.727703 4.981623 5.508961 7.178141 7.575918 8.185253 7.626293 9.401143 8.919815 9.742205 2.571187 6.252460 1.103920 7.524062 2.188993 7.677437 7.528543 6.166813 5.682612 4.756382 6.467401 4.860280 8.258327 8.289593 7.102329 4.306485 4.309129 8.163661 7.149807 10.205051 9.406628 10.761813 1.808604 0.000000 8.443828 2.118617 6.260352 2.687532 7.377641 3.949614 5.913548 7.196874 6.561575 5.088053 5.425406 8.359341 4.925090 6.010205 5.099451 6.155199 5.738127 7.198008 2.692075 8.729578 1.105453 8.508946 2.198548 7.031842 7.670419 7.363272 5.933010 4.962585 5.902215 8.177848 9.206896 8.820781 8.320980 4.358518 4.771632 6.664203 5.111129 6.888081 6.211256 9.819331 8.294223 0.000000 8.120972 2.120379 6.096544 2.699771 7.453835 3.960891 6.288677 7.443913 6.951593 5.086220 6.206312 8.800152 5.755060 7.051027 6.242397 7.456378 7.095981 7.054430 2.704088 8.186918 1.105658 7.683519 2.198757 7.248088 7.681349 7.909935 6.423684 4.895693 5.633029 8.828046 9.562793 9.262952 8.362732 4.320790 5.312163 7.642021 6.226497 8.281144 7.693496 9.284038 7.822414 1.788658 0.000000 2.805302 5.418941 2.887184 6.079675 4.163203 4.352919 5.512541 6.072274 5.171888 4.512210 6.829518 7.280426 7.493529 7.704339 8.811016 8.993673 9.500097 3.032442 5.219290 2.181622 6.634586 1.103106 7.099714 6.572569 5.376934 6.127229 5.169640 5.166392 3.660350 8.043143 7.843400 7.141562 4.584209 3.821656 7.142795 7.555331 9.418569 9.725762 10.547046 3.110079 2.512832 7.465038 6.593892 0.000000 2.729289 7.071441 4.041450 7.416547 4.507422 5.675030 6.195738 6.351255 5.797451 5.429278 7.673366 7.380712 8.415595 8.548138 9.798377 9.915451 10.489367 3.617779 6.674414 2.184701 8.320643 1.103805 8.871595 6.901658 5.432046 6.585367 6.071009 6.037565 4.388953 8.304289 7.745644 7.145594 4.527683 5.242679 8.050498 8.312287 10.435736 10.633649 11.571478 2.552314 3.107115 9.091738 8.238367 1.797567 0.000000 3.445373 6.975869 4.156787 7.828008 5.401078 6.085973 7.136678 7.610419 6.590858 6.258709 8.489883 8.687977 9.236224 9.266191 10.553131 10.581738 11.180059 4.190346 6.936211 2.169600 8.128149 1.105988 8.380932 8.182541 6.821293 7.434867 6.574053 6.935301 5.368025 9.515214 9.193598 8.409049 5.645504 5.451880 8.916298 8.992638 11.189586 11.241654 12.228475 2.537077 2.551673 9.031904 8.080345 1.787644 1.789791 0.000000 7.989931 2.667609 5.808694 4.677096 7.732981 4.790088 7.263561 8.641175 7.396526 6.205870 7.301144 9.902587 7.270766 7.837252 7.780465 8.313008 8.296355 7.010373 4.004865 7.742527 2.178816 7.451982 1.103634 8.744611 8.792193 8.329617 6.596684 6.439697 6.598693 9.971724 10.799865 10.106366 8.716663 4.578990 7.094150 8.137312 8.008225 8.921502 8.892203 8.770662 7.080355 3.112914 2.548419 6.485470 8.278907 7.621817 0.000000 8.319691 2.666668 5.982294 4.669219 7.660896 4.781352 6.941719 8.429528 7.032251 6.207721 6.650052 9.513269 6.632608 6.915939 6.896278 7.168793 7.168766 7.156531 3.996702 8.316324 2.177883 8.302282 1.103554 8.566090 8.783081 7.813365 6.121149 6.490559 6.830540 9.401045 10.486200 9.703297 8.677897 4.615837 6.698205 7.227394 7.173979 7.645922 7.644956 9.337601 7.600714 2.546102 3.112455 7.371104 9.130077 8.626075 1.789202 0.000000 9.462426 3.388746 7.210569 4.885395 8.890709 5.660741 7.971435 9.341226 8.310686 7.014301 7.684495 10.550438 7.385630 8.148622 7.590549 8.335277 8.075878 8.363492 4.579596 9.368108 2.168100 9.087070 1.105588 9.297783 9.660192 9.167504 7.514605 7.055661 7.608865 10.456790 11.440725 10.874392 9.883894 5.691991 7.236508 8.611998 7.626305 8.916295 8.478561 10.419391 8.735915 2.547855 2.547291 8.078246 9.850469 9.327393 1.792439 1.792270 0.000000 C17H26N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:12,22,23,8,20,21,17,15,16,13,14,9,10,11,18,19,7,5,6,3,4,1,2/E:(2,3)(5,6)(8,9)(10,11)(12,13)(15,16)(18,19)(20,21)(22,23)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,20.1,21.1/rA:49OOO1O1NNCCCCC3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s7;s7;s8;s11;s11;s13;s14;s15s16;s1s3s5;s2s4s6;s1;s2;s20;s21;s8;s8;s9;s9;s10;s10;s12;s12;s12;s5;s6;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2575425 0.1891097 0.1248078 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91512 LenC2= 15656 LenP2D= 48070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.81D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 270 271 271 272 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1071.95643581352 -1071.87446109056 0.081974722956 -1072.27295027495 -0.398489184383 -1072.35932034656 -0.086370071615 -1072.47102315460 -0.111702808034 -1072.47715841341 -0.006135258819 -1072.47770466386 -0.000546250443 -1072.47784400718 -0.000139343322 -1072.47786135000 -0.000017342821 -1072.47792987181 -0.000068521808 -1072.47793355312 -0.000003681313 -1072.47793245541 0.000001097714 -1072.47793383622 -0.000001380808 -1072.47793388819 -0.000000051977 -1072.47793389072 -0.000000002528 -1072.47793389080 -0.000000000083 -1072.47793389084 -0.000000000041 -1072.47793389082 0.000000000022 -1072.47793389 18 1.067204157725e+03 -6.561437650313e+03 2.392521587679e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261076 IEndB= 261076 NGot= 402653184 MDV= 402488555 LenX= 402488555 LenY= 402408590 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652408 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 3.17D+02 7.92D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 9.36D+01 3.43D+00. 147 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 3.34D-01 4.45D-02. 147 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 1.11D-04 5.87D-04. 80 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.45D-08 1.29D-05. 6 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 2.11D-12 9.92D-08. 1 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.22D-15 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 675 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.991 3.659 206.251 -6.115 4.570 171.714 400.978 24.737 316.985 4.914 20.512 331.673 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8400.800S 2018-02-23T12:13:46.000+01:00 -18.80506 -18.77594 -18.75477 -18.72262 -14.04026 -14.00352 -10.05331 -10.02071 -9.95954 -9.94197 -9.93776 -9.92666 -9.92532 -9.91132 -9.90194 -9.90068 -9.89966 -9.89934 -9.89781 -9.89554 -9.89368 -9.88885 -9.88139 -1.01311 -0.98179 -0.93171 -0.90060 -0.86392 -0.83313 -0.77591 -0.74083 -0.70245 -0.68618 -0.67358 -0.66826 -0.65697 -0.64007 -0.59301 -0.58059 -0.55052 -0.54922 -0.54020 -0.53605 -0.51447 -0.50207 -0.48986 -0.47800 -0.45807 -0.44139 -0.42864 -0.42258 -0.41853 -0.41282 -0.41172 -0.40408 -0.39774 -0.39215 -0.38836 -0.37680 -0.36947 -0.36285 -0.36179 -0.35977 -0.34954 -0.34588 -0.34184 -0.34034 -0.33384 -0.33021 -0.32508 -0.31786 -0.31312 -0.30753 -0.30166 -0.30040 -0.29535 -0.28707 -0.28399 -0.28173 -0.25571 -0.24101 -0.22990 -0.22732 -0.21869 -0.21382 -0.20579 -0.19732 -0.03257 -0.03101 -0.01655 0.01493 0.03550 0.05276 0.06951 0.08200 0.08474 0.09183 0.09564 0.09963 0.10348 0.10661 0.11315 0.11844 0.12156 0.12550 0.13156 0.13610 0.14100 0.14546 0.14559 0.15180 0.15514 0.15905 0.16116 0.16647 0.16806 0.17697 0.17761 0.17988 0.18510 0.18740 0.18799 0.19380 0.19609 0.20168 0.20398 0.20685 0.20972 0.21442 0.21797 0.22047 0.23534 0.24734 0.24889 0.25462 0.26163 0.26476 0.26597 0.27094 0.27615 0.28184 0.28435 0.28838 0.29566 0.30208 0.30770 0.31117 0.31464 0.31776 0.32100 0.32944 0.33409 0.34536 0.34750 0.35868 0.36021 0.36533 0.37058 0.37675 0.37802 0.38717 0.39241 0.39800 0.40653 0.41354 0.41855 0.42327 0.42702 0.44031 0.44661 0.45735 0.45774 0.46679 0.47420 0.47968 0.48940 0.49334 0.50036 0.50465 0.52279 0.53247 0.55029 0.55302 0.57683 0.57809 0.59831 0.61850 0.62171 0.63073 0.63328 0.65013 0.67009 0.68774 0.69981 0.71219 0.73276 0.74304 0.76164 0.76529 0.77563 0.80104 0.80576 0.80687 0.81940 0.83674 0.84124 0.86213 0.87355 0.88516 0.88565 0.89954 0.90530 0.92262 0.92347 0.93804 0.94474 0.95182 0.95547 0.97361 0.98435 1.00696 1.02168 1.03059 1.04484 1.05908 1.06539 1.06801 1.07745 1.08038 1.08476 1.09228 1.09426 1.09978 1.10432 1.10914 1.12214 1.14643 1.15641 1.16179 1.18245 1.20544 1.20987 1.21781 1.24253 1.28226 1.29551 1.31955 1.33121 1.36179 1.37904 1.39908 1.44116 1.51892 1.55133 1.57886 1.68953 1.71850 1.72245 1.74991 22.33615 22.37854 22.40084 22.48592 22.50846 22.52952 22.56680 22.59088 22.60545 22.61058 22.63218 22.63659 22.64844 22.68336 22.70195 22.73747 22.79526 31.49745 31.53502 41.51222 41.53941 41.54092 41.57262 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.298955 -0.296741 -0.316996 -0.316249 -0.361977 -0.371011 0.287708 -0.403587 -0.568428 -0.509267 0.451709 -0.725397 -0.374548 -0.384544 -0.267160 -0.263936 -0.245972 0.291544 0.286790 -0.253781 -0.214244 -0.662714 -0.676778 0.220553 0.197651 0.232629 0.278662 0.249273 0.228258 0.250028 0.220008 0.202836 0.322438 0.377867 0.251845 0.223795 0.229527 0.221730 0.227182 0.221972 0.239223 0.224277 0.220272 0.249188 0.224820 0.218449 0.227481 0.229313 0.205258 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N C C C C C C C C C C C C C C C C C -0.298955 -0.296741 -0.316996 -0.316249 -0.039539 0.006856 0.287708 0.014617 -0.057137 -0.031736 0.451709 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.5362 24.8953 28.2639 33.9605 44.0007 51.9264 58.3914 69.7943 87.1755 92.7667 102.2201 119.5143 130.7388 144.3346 162.0024 171.5265 198.8853 225.5741 230.0892 249.6009 253.5678 264.8658 281.6956 298.4453 310.8662 341.3263 360.4997 363.1131 396.7943 400.7474 403.8149 476.6371 514.7535 530.2825 569.9760 581.7725 615.0827 621.4047 636.4699 668.5280 695.1924 697.4465 701.8674 717.1879 761.6553 770.7866 784.4138 787.8343 800.9025 808.9320 823.2325 842.3506 855.2880 875.2670 906.5750 930.3336 938.2263 969.3253 983.8870 989.3453 994.3265 1014.5306 1026.8651 1028.8963 1037.1480 1049.1433 1090.8131 1095.0852 1096.0400 1108.3493 1113.6138 1121.5466 1136.7878 1139.6018 1156.1905 1171.1223 1176.9794 1201.5258 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